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Author : Robert G. Parr
Publisher :
ISBN 13 :
Total Pages : 536 pages
Book Rating : 4.:/5 (43 download)
Download or read book The Quantum Theory of Molecular Electronic Structure written by Robert G. Parr and published by . This book was released on 1963 with total page 536 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Trygve Helgaker
Publisher : John Wiley & Sons
ISBN 13 : 1119019559
Total Pages : 949 pages
Book Rating : 4.1/5 (19 download)
Download or read book Molecular Electronic-Structure Theory written by Trygve Helgaker and published by John Wiley & Sons. This book was released on 2014-08-11 with total page 949 pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Author : Henry F. Schaefer III
Publisher : Courier Corporation
ISBN 13 : 0486151417
Total Pages : 180 pages
Book Rating : 4.4/5 (861 download)
Download or read book Quantum Chemistry written by Henry F. Schaefer III and published by Courier Corporation. This book was released on 2012-11-14 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt: For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.
Author : Robert Ghormley Parr
Publisher :
ISBN 13 : 9781258304805
Total Pages : 374 pages
Book Rating : 4.3/5 (48 download)
Download or read book The Quantum Theory of Molecular Electronic Structure written by Robert Ghormley Parr and published by . This book was released on 2012-04-01 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Attila Szabo
Publisher : Courier Corporation
ISBN 13 : 0486134598
Total Pages : 484 pages
Book Rating : 4.4/5 (861 download)
Download or read book Modern Quantum Chemistry written by Attila Szabo and published by Courier Corporation. This book was released on 2012-06-08 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author : Robert G. Parr
Publisher :
ISBN 13 :
Total Pages : 538 pages
Book Rating : 4.3/5 (91 download)
Download or read book The Quantum Theory of Molecular Electronic Structure written by Robert G. Parr and published by . This book was released on 1963 with total page 538 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher : Academic Press
ISBN 13 : 0128161752
Total Pages : 360 pages
Book Rating : 4.1/5 (281 download)
Download or read book State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More written by and published by Academic Press. This book was released on 2019-09-07 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology Features detailed reviews written by leading international researchers
Author : Raphael D. Levine
Publisher : Courier Corporation
ISBN 13 : 048615064X
Total Pages : 351 pages
Book Rating : 4.4/5 (861 download)
Download or read book Quantum Mechanics of Molecular Rate Processes written by Raphael D. Levine and published by Courier Corporation. This book was released on 2011-11-30 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.
Author : Robert G. Parr
Publisher :
ISBN 13 :
Total Pages : 510 pages
Book Rating : 4.:/5 (778 download)
Download or read book Quantum theory of molecular electronic structure a lecture note and reprint volume written by Robert G. Parr and published by . This book was released on 1964 with total page 510 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Henry F. Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1475708874
Total Pages : 476 pages
Book Rating : 4.4/5 (757 download)
Download or read book Methods of Electronic Structure Theory written by Henry F. Schaefer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.
Author : Roman F. Nalewajski
Publisher : Springer Science & Business Media
ISBN 13 : 3642201806
Total Pages : 727 pages
Book Rating : 4.6/5 (422 download)
Download or read book Perspectives in Electronic Structure Theory written by Roman F. Nalewajski and published by Springer Science & Business Media. This book was released on 2012-03-23 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Author : Ian P Grant
Publisher : Springer Science & Business Media
ISBN 13 : 0387350691
Total Pages : 813 pages
Book Rating : 4.3/5 (873 download)
Download or read book Relativistic Quantum Theory of Atoms and Molecules written by Ian P Grant and published by Springer Science & Business Media. This book was released on 2007-04-15 with total page 813 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended for physicists and chemists who need to understand the theory of atomic and molecular structure and processes, and who wish to apply the theory to practical problems. As far as practicable, the book provides a self-contained account of the theory of relativistic atomic and molecular structure, based on the accepted formalism of bound-state Quantum Electrodynamics. The author was elected a Fellow of the Royal Society of London in 1992.
Author : K.D. Sen
Publisher : Springer
ISBN 13 : 3319099825
Total Pages : 260 pages
Book Rating : 4.3/5 (19 download)
Download or read book Electronic Structure of Quantum Confined Atoms and Molecules written by K.D. Sen and published by Springer. This book was released on 2014-09-19 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
Author : Michael P. Mueller
Publisher : Springer Science & Business Media
ISBN 13 : 0306475669
Total Pages : 277 pages
Book Rating : 4.3/5 (64 download)
Download or read book Fundamentals of Quantum Chemistry written by Michael P. Mueller and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 277 pages. Available in PDF, EPUB and Kindle. Book excerpt: As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.
Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461574196
Total Pages : 554 pages
Book Rating : 4.4/5 (615 download)
Download or read book Methods in Computational Molecular Physics written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 554 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite considerable gap which exist between the presentation of molecular electronic structure theory found in contemporary monographs such as, for example, McWeeny's Methods 0/ Molecular Quantum Mechanics (Academic Press, London, 1989) or Wilson's Electron correlation in moleeules (Clarendon Press, Oxford, 1984) and the realization of the sophisticated computational algorithms required for their practical application. It sought to underline the relation between the electronic structure problem and the study of nuc1ear motion. Software for performing molecular electronic structure calculations is now being applied in an increasingly wide range of fields in both the academic and the commercial sectors. Numerous applications are reported in areas as diverse as catalysis and interstellar chernistry, drug design and environmental studies, molecular biology and solid state physics. The range of applications continues to increase as scientists recognize the importance of molecular structure studies to their research activities. Recent years have seen a growing dependence of these applications on program packages, which are often not in the public domain and which may have a somewhat lirnited range of applicability dicta ted by the particular interests and prejudices of the program author.
Author :
Publisher : Academic Press
ISBN 13 : 0080582613
Total Pages : 417 pages
Book Rating : 4.0/5 (85 download)
Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1999-10-18 with total page 417 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes articles and invited reviews by leading international researchers in quantum chemistry. Quantum chemistry deals particularly with the electronic structure of atoms, molecules, and crystalline matter and describes it in terms of electron wave patterns. It uses physical and chemical insight, sophisticated mathematics and high-speed computers to solve the wave equations and achieve its results. Advances highlights these important, interdisciplinary developments.
Author : Yukio Yamaguchi
Publisher : Oxford University Press, USA
ISBN 13 :
Total Pages : 500 pages
Book Rating : 4.3/5 (91 download)
Download or read book A New Dimension to Quantum Chemistry written by Yukio Yamaguchi and published by Oxford University Press, USA. This book was released on 1994 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.
